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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 424.4
BDBM471793

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 7 hits in this display   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
A disintegrin and metalloproteinase with thrombospondin motifs 6


(Human)
BDBM471793
PNG
(5-[3-[(3S)-4-(3,4- difluoro-5- methoxy-phenyl)- 3-...)
Show SMILES COc1cc(cc(F)c1F)N1CCN(C[C@@H]1C)C(=O)[C@@H](C)C[C@@]1(C)NC(=O)NC1=O |r|
Show InChI InChI=1S/C20H26F2N4O4/c1-11(9-20(3)18(28)23-19(29)24-20)17(27)25-5-6-26(12(2)10-25)13-7-14(21)16(22)15(8-13)30-4/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,23,24,28,29)/t11-,12-,20+/m0/s1
UniProtKB/SwissProt

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PC sid
UniChem
US Patent
n/an/a 12.5n/an/an/an/an/an/a



GALAPAGOS NV

US Patent


Assay Description
TABLE X: The IC50 value for test compounds can be determined in a fluorescent based protease assay.The basis for the assay is the cleavage of the sub...


US Patent US10829478 (2020)


BindingDB Entry DOI: 10.7270/Q2X351H2
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 5


(Homo sapiens (Human))
BDBM471793
PNG
(5-[3-[(3S)-4-(3,4- difluoro-5- methoxy-phenyl)- 3-...)
Show SMILES COc1cc(cc(F)c1F)N1CCN(C[C@@H]1C)C(=O)[C@@H](C)C[C@@]1(C)NC(=O)NC1=O |r|
Show InChI InChI=1S/C20H26F2N4O4/c1-11(9-20(3)18(28)23-19(29)24-20)17(27)25-5-6-26(12(2)10-25)13-7-14(21)16(22)15(8-13)30-4/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,23,24,28,29)/t11-,12-,20+/m0/s1
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PC sid
UniChem
US Patent
n/an/a 12.5n/an/an/an/an/an/a



GALAPAGOS NV

US Patent


Assay Description
TABLE IX: The basis for the assay is the cleavage of the substrate TBIS-1 (5 FAM-TEGEARGSVILLK (5TAMRA)K-NH2) (SEQ ID NO: 2) by human ADAMTS-5.For th...


US Patent US10829478 (2020)


BindingDB Entry DOI: 10.7270/Q2X351H2
More data for this
Ligand-Target Pair
ADAMTS5


(Rattus norvegicus (Rat))
BDBM471793
PNG
(5-[3-[(3S)-4-(3,4- difluoro-5- methoxy-phenyl)- 3-...)
Show SMILES COc1cc(cc(F)c1F)N1CCN(C[C@@H]1C)C(=O)[C@@H](C)C[C@@]1(C)NC(=O)NC1=O |r|
Show InChI InChI=1S/C20H26F2N4O4/c1-11(9-20(3)18(28)23-19(29)24-20)17(27)25-5-6-26(12(2)10-25)13-7-14(21)16(22)15(8-13)30-4/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,23,24,28,29)/t11-,12-,20+/m0/s1
PDB

UniProtKB/TrEMBL

GoogleScholar
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PC cid
PC sid
UniChem
US Patent
n/an/a 12.5n/an/an/an/an/an/a



GALAPAGOS NV

US Patent


Assay Description
TABLE VII: The basis for the assay is the cleavage of the substrate TBIS-1 (5 FAM-TEGEARGSVILLK (5TAMRA)K-NH2) (SEQ ID NO: 2) by rnADAMTS-5 (1-564-6H...


US Patent US10829478 (2020)


BindingDB Entry DOI: 10.7270/Q2X351H2
More data for this
Ligand-Target Pair
A disintegrin and metalloproteinase with thrombospondin motifs 4


(Homo sapiens (Human))
BDBM471793
PNG
(5-[3-[(3S)-4-(3,4- difluoro-5- methoxy-phenyl)- 3-...)
Show SMILES COc1cc(cc(F)c1F)N1CCN(C[C@@H]1C)C(=O)[C@@H](C)C[C@@]1(C)NC(=O)NC1=O |r|
Show InChI InChI=1S/C20H26F2N4O4/c1-11(9-20(3)18(28)23-19(29)24-20)17(27)25-5-6-26(12(2)10-25)13-7-14(21)16(22)15(8-13)30-4/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,23,24,28,29)/t11-,12-,20+/m0/s1
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n/an/a 37.5n/an/an/an/an/an/a



GALAPAGOS NV

US Patent


Assay Description
TABLE VI: The basis for the assay is the cleavage of the substrate TBIS-1 (5 FAM-TEGEARGSVILLK (5TAMRA)K-NH2) (SEQ ID NO: 2) by human ADAMTS4.For the...


US Patent US10829478 (2020)


BindingDB Entry DOI: 10.7270/Q2X351H2
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14


(Homo sapiens (Human))
BDBM471793
PNG
(5-[3-[(3S)-4-(3,4- difluoro-5- methoxy-phenyl)- 3-...)
Show SMILES COc1cc(cc(F)c1F)N1CCN(C[C@@H]1C)C(=O)[C@@H](C)C[C@@]1(C)NC(=O)NC1=O |r|
Show InChI InChI=1S/C20H26F2N4O4/c1-11(9-20(3)18(28)23-19(29)24-20)17(27)25-5-6-26(12(2)10-25)13-7-14(21)16(22)15(8-13)30-4/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,23,24,28,29)/t11-,12-,20+/m0/s1
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antibodypedia
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PC cid
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UniChem
US Patent
n/an/a>1.00E+4n/an/an/an/an/an/a



GALAPAGOS NV

US Patent


Assay Description
TABLE XIII: The basis for the assay is the cleavage of the substrate 390 MMP FRET Substrate I (Anaspec Cat #AS-27076) by human MMP13 (Enzo Life Scien...


US Patent US10829478 (2020)


BindingDB Entry DOI: 10.7270/Q2X351H2
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM471793
PNG
(5-[3-[(3S)-4-(3,4- difluoro-5- methoxy-phenyl)- 3-...)
Show SMILES COc1cc(cc(F)c1F)N1CCN(C[C@@H]1C)C(=O)[C@@H](C)C[C@@]1(C)NC(=O)NC1=O |r|
Show InChI InChI=1S/C20H26F2N4O4/c1-11(9-20(3)18(28)23-19(29)24-20)17(27)25-5-6-26(12(2)10-25)13-7-14(21)16(22)15(8-13)30-4/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,23,24,28,29)/t11-,12-,20+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



GALAPAGOS NV

US Patent


Assay Description
TABLE XII: The basis for the assay is the cleavage of the substrate 390 MMP FRET Substrate I (Anaspec Cat #AS-27076) by human MMP13 (Chemicon, Cat #C...


US Patent US10829478 (2020)


BindingDB Entry DOI: 10.7270/Q2X351H2
More data for this
Ligand-Target Pair
Disintegrin and metalloproteinase domain-containing protein 17


(Homo sapiens (Human))
BDBM471793
PNG
(5-[3-[(3S)-4-(3,4- difluoro-5- methoxy-phenyl)- 3-...)
Show SMILES COc1cc(cc(F)c1F)N1CCN(C[C@@H]1C)C(=O)[C@@H](C)C[C@@]1(C)NC(=O)NC1=O |r|
Show InChI InChI=1S/C20H26F2N4O4/c1-11(9-20(3)18(28)23-19(29)24-20)17(27)25-5-6-26(12(2)10-25)13-7-14(21)16(22)15(8-13)30-4/h7-8,11-12H,5-6,9-10H2,1-4H3,(H2,23,24,28,29)/t11-,12-,20+/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



GALAPAGOS NV

US Patent


Assay Description
TABLE XI: The basis for the assay is the cleavage of the substrate 5FAM-LAQAVRSSSRK-5TAMRA (SEQ ID NO: 3) (Anaspec, custom 34891) by human TACE (R&D ...


US Patent US10829478 (2020)


BindingDB Entry DOI: 10.7270/Q2X351H2
More data for this
Ligand-Target Pair